N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide

C15H27NO8 — CID 58201998

IUPACN-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C15H27NO8/c1-7(18)16-10-8(19)5-15(23,13(22)14(2,3)4)24-12(10)11(21)9(20)6-17/h8-12,17,19-21,23H,5-6H2,1-4H3,(H,16,18)/t8-,9+,10+,11+,12+,15-/m0/s1
InChIKeySGSXZLFOEKRTKF-KRCNECGRSA-N
MW349.38 g/mol
LogP-2.34
Rot. Bonds5

About N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide

N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide (PubChem CID 58201998) has the molecular formula C15H27NO8 and a molecular weight of 349.38 g/mol. Its IUPAC name is N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
PubChem CID58201998
Molecular FormulaC15H27NO8
Molecular Weight349.38 g/mol
Exact Mass349.17
IUPAC NameN-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C15H27NO8/c1-7(18)16-10-8(19)5-15(23,13(22)14(2,3)4)24-12(10)11(21)9(20)6-17/h8-12,17,19-21,23H,5-6H2,1-4H3,(H,16,18)/t8-,9+,10+,11+,12+,15-/m0/s1
InChIKeySGSXZLFOEKRTKF-KRCNECGRSA-N
XLogP-2.34
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.38
LogP ≤ 5-2.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 175567331
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
dicopper;tetrakis((2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)
CID 173274703
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide (CID 58201998) is N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide?
The InChIKey is SGSXZLFOEKRTKF-KRCNECGRSA-N. The full InChI is InChI=1S/C15H27NO8/c1-7(18)16-10-8(19)5-15(23,13(22)14(2,3)4)24-12(10)11(21)9(20)6-17/h8-12,17,19-21,23H,5-6H2,1-4H3,(H,16,18)/t8-,9+,10+,11+,12+,15-/m0/s1.
What are the key properties of N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide?
N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide has a molecular weight of 349.38 g/mol, XLogP of -2.34, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide is sourced from PubChem (CID 58201998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).